Crystallography Open Database

Information card for entry 2006907

2006906 << 2006907 >> 2006908

Preview

Coordinates	2006907.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	\3a,\4b-Dihydroxy-5α-androstan-17-one
Formula	C19 H30 O3
Calculated formula	C19 H30 O3
SMILES	C1C[C@H]([C@@H]([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C)O)O
Title of publication	3α,4β-Dihydroxy-5α-androstan-17-one
Authors of publication	Paixão, J. A.; Andrade, L. C. R.; de Almeida, M. J.; Costa, M. M. R. R.; Tavares da Silva, E. J.; Sá e Melo, M. L.; Campos Neves, A. S.
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	1
Pages of publication	89 - 91
a	6.068 ± 0.002 Å
b	11.118 ± 0.003 Å
c	24.925 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1681.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections	0.089
Weighted residual factors for significantly intense reflections	0.078
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.078
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.